N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

C23H16F3N5O5S — CID 4070295

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3[nH]ncc3c(=O)n1-c1cccc(C(F)(F)F)c1)OCO2
InChIInChI=1S/C23H16F3N5O5S/c1-11(32)14-6-17-18(36-10-35-17)7-16(14)28-19(33)9-37-22-29-20-15(8-27-30-20)21(34)31(22)13-4-2-3-12(5-13)23(24,25)26/h2-8H,9-10H2,1H3,(H,27,30)(H,28,33)
InChIKeyXIDWYNUYIMEEKS-UHFFFAOYSA-N
MW531.47 g/mol
LogP3.79
Rot. Bonds6

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 4070295) has the molecular formula C23H16F3N5O5S and a molecular weight of 531.47 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID4070295
Molecular FormulaC23H16F3N5O5S
Molecular Weight531.47 g/mol
Exact Mass531.08
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nc3[nH]ncc3c(=O)n1-c1cccc(C(F)(F)F)c1)OCO2
InChIInChI=1S/C23H16F3N5O5S/c1-11(32)14-6-17-18(36-10-35-17)7-16(14)28-19(33)9-37-22-29-20-15(8-27-30-20)21(34)31(22)13-4-2-3-12(5-13)23(24,25)26/h2-8H,9-10H2,1H3,(H,27,30)(H,28,33)
InChIKeyXIDWYNUYIMEEKS-UHFFFAOYSA-N
XLogP3.79
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-acetylphenyl)-2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylacetamide
CID 2094776
2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3282995
6-[3-[(2-chlorophenyl)methylamino]-2-oxopropyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3660907
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857409
N-(2-fluorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 20967201
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
N-(2,5-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857415
6-(pyridin-1-ium-3-ylmethylsulfanyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4070431
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7845648
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 4070295) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nc3[nH]ncc3c(=O)n1-c1cccc(C(F)(F)F)c1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is XIDWYNUYIMEEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O5S/c1-11(32)14-6-17-18(36-10-35-17)7-16(14)28-19(33)9-37-22-29-20-15(8-27-30-20)21(34)31(22)13-4-2-3-12(5-13)23(24,25)26/h2-8H,9-10H2,1H3,(H,27,30)(H,28,33).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 531.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 4070295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).